2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

C17H17N3O3S — CID 123982903

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)Cn2c(O)ccc2O)sc2cccc(C)c21
InChIInChI=1S/C17H17N3O3S/c1-3-9-19-16-11(2)5-4-6-12(16)24-17(19)18-13(21)10-20-14(22)7-8-15(20)23/h3-8,22-23H,1,9-10H2,2H3/b18-17-
InChIKeyGMUYCQZJXMYQNV-ZCXUNETKSA-N
MW343.41 g/mol
LogP2.54
Rot. Bonds4

About 2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 123982903) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID123982903
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)Cn2c(O)ccc2O)sc2cccc(C)c21
InChIInChI=1S/C17H17N3O3S/c1-3-9-19-16-11(2)5-4-6-12(16)24-17(19)18-13(21)10-20-14(22)7-8-15(20)23/h3-8,22-23H,1,9-10H2,2H3/b18-17-
InChIKeyGMUYCQZJXMYQNV-ZCXUNETKSA-N
XLogP2.54
TPSA79.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7152776
N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenylbenzamide
CID 43943680
3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944497
N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 43944761
4-(dibutylsulfamoyl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944536
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848378
4-[benzyl(ethyl)sulfamoyl]-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944566
2-(2-fluorophenoxy)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943015
2-(4-chlorophenoxy)-N-(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943994
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 4626475
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087273
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide
CID 43980311

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (CID 123982903) is 2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)Cn2c(O)ccc2O)sc2cccc(C)c21.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is GMUYCQZJXMYQNV-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-9-19-16-11(2)5-4-6-12(16)24-17(19)18-13(21)10-20-14(22)7-8-15(20)23/h3-8,22-23H,1,9-10H2,2H3/b18-17-.
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 343.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 123982903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).